(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
Basic information
- CAS
471-77-2- Standard SMILES
CC(C)=C1C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1- InChIKey
KGMSWPSAVZAMKR-UHFFFAOYSA-N- Molecular formula
- C20H30O2
- Average molar mass
- 302.5 g/mol
- Monoisotopic mass
- 302.2245802
Overview
Abieta-8(14),13(15)-dien-18-oic acid has been reported in Ceroplastes pseudoceriferus with data available.
Names & identifiers
- Preferred name
- (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
- IUPAC
- 1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
- English name
- Neoabietic acid
- Molecular formula
- C20H30O2
- Molecular weight
- 302.45
Names & synonyms
(1R,4aR,4bS,10aR)-1,4a-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acidRefChem:393441634-885-5SCHEMBL27547641,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.))-7-isopropylidene-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acidFN179551Abieta-8(14),13(15)-dien-18-oic acid #NSC 5007CTCM 189NeoabieticNeoabietic acid
Show more names
KGMSWPSAVZAMKR-OTGCGEFBSA-NNEOABIETIC ACID, STANDARD FOR GCAbieta-8(14),13(15)-dien-18-oic acid13-isopropylidene-podocarp-8(14)-en-15-oicaci13-Isopropylidenepodocarp-8(14)-en-18-oic acidPodocarp-8(14)-en-15-oic acid, 13-isopropylidene-
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 552
Physicochemical properties
- Melting point
- 173.25 °C · 173.25°C
- Boiling point
- 383.47 °C · 383.47°C (rough estimate)
- Density
- 1.06 · 1.06
- refractive index
- 1.498 · 1.4980 (estimate)
- pka
- 4.68 · 4.68±0.40(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 I5YI4CXJ7 · 8I5YI4CXJ7
- EPA Substance Registry System
- 1 · 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.))- (471-77-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10-23
- wgk
- 3
- rtecs
- TP8740000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesNeoabietic Acid is a derivative of Gum Rosin (G855500). It is an abietane-type of diterpene resin acid and reduces the consumption rate, feeding efficiency, and growth rate of the larch sawfly (Pristiphora erichsonii) when applied to their natural food.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Neoabietic acid is a diterpenoid.
Suppliers
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Related reactions
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